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Carbanilide

HCID 7595
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
102-07-8
표준 SMILES
O=C(Nc1ccccc1)Nc1ccccc1
InChIKey
GWEHVDNNLFDJLR-UHFFFAOYSA-N
분자식
C13H12N2O
평균 분자량
212.25 g/mol
단동위원소 질량
212.09496301

개요

1,3-diphenylurea is an off-white powder. (NTP, 1992)

이름 및 식별자

우선 이름
Carbanilide
IUPAC
1,3-diphenylurea
영어명
1,3-Diphenylurea
분자식
C13H12N2O
분자량
212.25

이름 및 동의어

1,3-Diphenylurea102-07-8N,N'-DiphenylureaCARBANILIDEDiphenylureaUrea, N,N'-diphenyl-Diphenylcarbamides-Diphenylureasym-DiphenylureaAcardite IAcarditeN-Phenyl-N'-phenylurea
이름 더 보기
N,N-DIPHENYLUREACentralitePROXIMPHAMZeonet Uacarditei
1,3-DiphenylcarbamideKarbanilidUSAF EK-534N,N'-DifenylmocovinaUrea, 1,3-diphenyl-Karbanilid [Czech]NSC 2274011,3-diphenyl-urea

데이터베이스 식별자

CAS
102-07-8
PubChem CID
7595
DTXSID
DTXSID2025183
ChEMBL
CHEMBL354676
ChEBI
CHEBI:41320
UNII
94YD8RMX5B
EC Number
203-003-7
Nikkaji
J5.003B

물성

구조 계산 물성보충 중

XLogP
3
극성 표면적
41.1 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
1
회전 가능 결합 수
2
무거운 원자 수
16
형식 전하
0
복잡도
196

실험 및 물리화학적 성질

Chemical Classes · 2건

Nitrogen Compounds -> Urea Compounds

Industrial compound

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesBoiling point
LogP · 2건

3.00

3.0

Density · 2건

1.239 (NTP, 1992) - Denser than water; will sink

1.239

Color/Form · 3건

RHOMBIC BIPYRAMIDAL PRISMS FROM ALCOHOL

ORTHORHOMBIC PRISMS FROM ALCOHOL

COLORLESS PRISMS

Solubility · 4건

less than 0.1 mg/mL at 64 °F (NTP, 1992)

SPARINGLY SOL IN WATER (0.15 G/L); SAPRINGLY SOL IN ALCOHOL, ACETONE, CHLOROFORM ; MODERATELY SOL IN PYRIDINE (69.0 G/L).

SOL IN ACETIC ACID, ETHER; INSOL IN BENZENE

0.15 mg/mL

Boiling Point · 2건

504 °F at 760 mmHg (Decomposes) (NTP, 1992)

260 °C (DECOMPOSE)

Melting Point · 3건

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Urea, N,N'-diphenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Urea, N,N'-diphenyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: 1,3-diphenylurea (EC: 203-003-7)

Urea, N,N'-diphenyl-: Does not have an individual approval but may be used under an appropriate group standard

Fire HazardsFlash point data for this chemical are not available, but it is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. (NTP, 1992)
Hazards SummaryNo evidence of mutagenicity; [HSDB] May cause irritation; [Alfa Aesar MSDS]
Reactive GroupAmides and Imides
Reactivity Profile · 1건

1,3-DIPHENYLUREA is an amide. Amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).

화학 및 산업

약리 정보

Metabolism/Metabolites · 2건

TOBACCO CALLUS PROPAGATED ON MINERAL MEDIUM CONTAINING N,N'-DIPHENYLUREA LABELED IN UREYLENE CARBON, AS SOURCE OF CYTOKININ. METABOLITE IDENTIFIED AS O-BETA-D-GLUCOSIDE IS APPROX 125 TIMES LESS ACTIVE THAN PARENT COMPD IN PROMOTING TOBACCO CELL DIVISION.

TISSUE CULTURE STUDIES WITH N,N'-DIPHENYLUREA INDICATED CONVERSION INTO AN ACTIVE FORM.

Cellular LocationsMembrane

용도 및 제조

Uses · 2건

Used in organic synthesis; [HSDB]

IN ORG SYNTHESIS

U.S. Production2023: 22,370 lb
Industry UsesIntermediate
Methods of ManufacturingOBTAINED DURING PREPARATION OF PHENYLUREA FROM ANILINE HYDROCHLORIDE & UREA: DAVIS, BLANCHARD, ORG SYN 3, 95 (1923).
General Manufacturing Information · 5건

Transportation Equipment Manufacturing

Urea, N,N'-diphenyl-: ACTIVE

N,N'-DIPHENYLUREA USED AS THE SOURCE OF CYTOKININ FOR CYTOKININ-DEPENDENT TOBACCO CALLUS WAS FOUND TO CONTAIN 3 CYTOKININ-ACTIVE RIBONUCLEOSIDES. HOWEVER, NO EVIDENCE WAS FOUND TO ASSOCIATE THE MODE OF ACTION OF THE NON-PURINE CYTOKININ, N,N'-DIPHENYLUREA WITH TRNA.

IT PROMOTED CALLUS GROWTH AT HIGH CONCN, ALTHOUGH GROWTH OF MOST OF CALLUS TISSUES WAS IRREGULAR.

MIXT OF N,N'-DIPHENYLUREA (PDU), GIBBERELLIC & 2-NAPHTHOXYACETIC ACIDS TESTED. MIXT OF LATTER 2 INCR SET & FINAL YIELD & ADDN OF DPU DID NOT IMPROVE THE RESULT.

응용 분야

일반 설명1,3-Diphenylurea is a cytokinin compound present in fruit and vegetables.

제조 방법

관련 반응

36건
반응 기록 만들기
HRID 75635 반응식
HRID 75635반응물로uspto-grants-2014_09
HRID 121328 반응식
HRID 121328반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 124177 반응식
HRID 124177반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 187409 반응식
HRID 187409반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 247188 반응식
HRID 247188생성물로uspto-grants-1987_11
HRID 257239 반응식
HRID 257239생성물로uspto-grants-1993_11
HRID 320367 반응식
HRID 320367반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 328134 반응식
HRID 328134반응물로uspto-grants-1977_04
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460 °F (NTP, 1992)

238 °C

239 - 240 °C

Physical Description · 4건

1,3-diphenylurea is an off-white powder. (NTP, 1992)

Large Crystals

Colorless solid; [HSDB] Off-white powder; [Alfa Aesar MSDS]

Solid

Other Experimental Properties · 2건

SUBLIMES IN CURRENT OF HYDROGEN AT 220 °C

UV: 5-361 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /Urea, 1,1-diphenyl/

물리화학적 성질

녹는점
239 · 239-241 °C(lit.)
끓는 점
262 °C · 262 °C(lit.)
밀도
1 · 1,239 g/cm3
증기압
0 · 0-0Pa at 20-25℃
굴절률
1.692 · 1.6920 (estimate)
인화점
260 °C · 260°C
저장 조건
Sealed in dry,Room Temperature
용해도
50 mg/mL, · 피리딘: 용해성50mg/mL, 투명하거나 매우 약간 흐릿함, 무색 내지 희미한 노란색
물리적 상태
결정성 분말
산도 계수 (pKa)
14.15 · 14.15±0.70(Predicted)
색상
하얀색
수용성
150.3 mg/L · 150.3mg/L(온도 미공개)
Merck
14 · 14,1785
BRN
782650 · 782650
안정성
안정적인. 강한 산화제와 호환되지 않습니다.
InChI
1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
InChIKey
GWEHVDNNLFDJLR-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)Nc2ccccc2
LogP
2.97 · 2.97
NIST
Urea, N,N'-diphenyl-(102-07-8)
EPA
Carbanilide (102-07-8)
화학적 성질 · 1건

1,3-Diphenylurea is supplied as a solid. A stock solution may be made by dissolving the 1,3-diphenylureain, the solvent of choice, which should be purged with an inert gas. 1,3-Diphenylurea is soluble in organic solvents such as DMSO and dimethyl formamide. The solubility of 1,3-diphenylurea in these solvents is approximately 30 mg/ml.1,3-Diphenylurea is sparingly soluble in aqueous buffers. For maximum solubility in aqueous buffers1,3-diphenylurea should first be dissolved in DMSO and then diluted with the aqueous buffer of choice.1,3-Diphenylurea has a solubility of approximately 50 ug/ml in a 1:20 solution of DMSO: PBS (pH 7.2) using this method.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (80%)

안전 및 보호

Fire FightingFires involving this compound should be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

독성 정보

Non-Human Toxicity ExcerptsINCR IN FREQUENCY OF REVERSION FROM STREPTOMYCIN DEPENDENCE TO INDEPENDENCE IN STRAIN SD-4-73 OF ESCHERICHIA COLI WAS UTILIZED TO MEASURE MUTAGENICITY OF CHEMICALS. CARBANILIDE WAS NONMUTAGENIC.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
FD9800000
독성
mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),National Technical Information Service. Vol. AD277-689,
HS 번호
29242100
safety_code
22-24/25
스토리지 클래스
11 - Combustible Solids
유해 물질 데이터
102-07-8(Hazardous Substances Data)

생산 방법N,N'-Diphenylurea, carbanilide, can be produced in high yields by heating 2 mol of aniline with 1 mol of urea in glacial acetic acid.

상·하류 제품 정보

상류 원료

페닐이소시안산아닐린디클로로메탄

하류 제품

NicarbazinN-BOC아닐린1,2,3-TRIPHENYLGUANIDINE퀴나졸린
추가 설명 · 1건

정의ChEBI: 1,3-diphenylurea is a member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (Cocos nucifera). It has a role as a plant metabolite and a cytokinin.